2-chloro-4-methyl-5-sulfanylbenzoic acid

C8H7ClO2S — CID 106861695

IUPAC2-chloro-4-methyl-5-sulfanylbenzoic acid
SMILESCc1cc(Cl)c(C(=O)O)cc1S
InChIInChI=1S/C8H7ClO2S/c1-4-2-6(9)5(8(10)11)3-7(4)12/h2-3,12H,1H3,(H,10,11)
InChIKeyDTIUEHBRIIMNOX-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.64
Rot. Bonds1

About 2-chloro-4-methyl-5-sulfanylbenzoic acid

2-chloro-4-methyl-5-sulfanylbenzoic acid (PubChem CID 106861695) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-methyl-5-sulfanylbenzoic acid
PubChem CID106861695
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name2-chloro-4-methyl-5-sulfanylbenzoic acid
SMILESCc1cc(Cl)c(C(=O)O)cc1S
InChIInChI=1S/C8H7ClO2S/c1-4-2-6(9)5(8(10)11)3-7(4)12/h2-3,12H,1H3,(H,10,11)
InChIKeyDTIUEHBRIIMNOX-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride
CID 160658516
2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
CID 54912541
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-chloro-5-(4-hydroxy-3-methylphenyl)benzoic acid
CID 53219128
2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid
CID 129405442
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
CID 159562776
acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid
CID 157068399
4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid
CID 175425724
2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid
CID 150654295
5-chloro-2-methylfuran-3-carboxylic acid
CID 18938015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-sulfanylbenzoic acid?
The IUPAC name of 2-chloro-4-methyl-5-sulfanylbenzoic acid (CID 106861695) is 2-chloro-4-methyl-5-sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-4-methyl-5-sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-4-methyl-5-sulfanylbenzoic acid is Cc1cc(Cl)c(C(=O)O)cc1S.
What is the InChIKey of 2-chloro-4-methyl-5-sulfanylbenzoic acid?
The InChIKey is DTIUEHBRIIMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-4-2-6(9)5(8(10)11)3-7(4)12/h2-3,12H,1H3,(H,10,11).
What are the key properties of 2-chloro-4-methyl-5-sulfanylbenzoic acid?
2-chloro-4-methyl-5-sulfanylbenzoic acid has a molecular weight of 202.66 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-sulfanylbenzoic acid is sourced from PubChem (CID 106861695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).